! Pwscf input file created with ciftopw.py ! Compound: K2CoS2 &control calculation = 'bands' prefix = 'K2CoS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.5789759358589741 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6889467073020245 celldm(5) = -0.6217676437874315 celldm(6) = 0.3107143510894567 nat = 10 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Co 58.9332 Co.rel-pbe-oncvpsp.UPF S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 278 0.00000000 0.00000000 0.00000000 1.0 -0.00966653 0.00966653 0.00966653 1.0 -0.01933306 0.01933306 0.01933306 1.0 -0.02899959 0.02899959 0.02899959 1.0 -0.03866612 0.03866612 0.03866612 1.0 -0.04833265 0.04833265 0.04833265 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